Ligand profile

CHEMBL5809976

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₄H₃₂N₂O₃
pchembl 9.96 ~0.1 nM
Mol. weight 396.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5809976
UniProt (similar protein)
Q99685
pchembl
9.960 (~0.1 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.53 Da
LogP (Crippen) 3.97
H-bond donors 1
H-bond acceptors 3
TPSA 58.64 Ų
Rotatable bonds 2
Aromatic rings 1 / 5
Heavy atoms 29
Fraction sp³ C 0.67
Formula C₂₄H₃₂N₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 58.6
  • −1 ≤ LogP ≤ 5 3.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.5
  • LogP ≤ 5 3.97
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(C2CCC3(C2)CN(C(=O)[C@H]2C[C@]4(COC(=O)N4)C2)C3)cc1
InChI 
InChI=1S/C24H32N2O3/c1-22(2,3)19-6-4-16(5-7-19)17-8-9-23(10-17)13-26(14-23)20(27)18-11-24(12-18)15-29-21(28)25-24/h4-7,17-18H,8-15H2,1-3H3,(H,25,28)/t17?,18-,24+
InChIKey 
RQPLYNZINBENSY-AQVNGFLBSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
1226178
Binding sites
PF12146

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01723.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)